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	hartrees
Energy at 0K	-191.156269
Energy at 298.15K	-191.161561
Counterpoise corrected energy	-191.155837
CP Energy at 298.15K	-191.161053
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.468967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4226	3828	138.20
2	A	4193	3799	71.90
3	A	4088	3704	239.17
4	A	3260	2953	31.05
5	A	3206	2904	57.91
6	A	3155	2858	62.02
7	A	1772	1605	74.10
8	A	1631	1477	5.30
9	A	1622	1470	3.55
10	A	1611	1459	6.18
11	A	1482	1342	41.53
12	A	1282	1162	2.33
13	A	1162	1053	142.64
14	A	1159	1050	18.75
15	A	572	519	106.81
16	A	345	313	104.37
17	A	284	257	113.23
18	A	148	134	2.26
19	A	109	99	124.20
20	A	51	46	14.68
21	A	41	38	9.67

Atom	x (Å)	y (Å)	z (Å)
H1	1.323	0.095	0.031
O2	2.223	-0.183	0.105
O3	-0.671	0.588	-0.078
H4	2.635	0.041	-0.709
H5	-0.946	1.338	0.416
C6	-1.633	-0.430	0.002
H7	-2.578	-0.117	-0.427
H8	-1.258	-1.270	-0.562
H9	-1.793	-0.746	1.027

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9450	2.0572	1.5073	2.6156	3.0020	3.9328	2.9794	3.3780
O2	0.9450		3.0009	0.9393	3.5289	3.8649	4.8303	3.7073	4.1592
O3	2.0572	3.0009		3.4103	0.9390	1.4029	2.0620	2.0080	2.0640
H4	1.5073	0.9393	3.4103		3.9713	4.3524	5.2228	4.1109	4.8213
H5	2.6156	3.5289	0.9390	3.9713		1.9416	2.3426	2.8031	2.3315
C6	3.0020	3.8649	1.4029	4.3524	1.9416		1.0840	1.0791	1.0839
H7	3.9328	4.8303	2.0620	5.2228	2.3426	1.0840		1.7578	1.7672
H8	2.9794	3.7073	2.0080	4.1109	2.8031	1.0791	1.7578		1.7566
H9	3.3780	4.1592	2.0640	4.8213	2.3315	1.0839	1.7672	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.257	H1	O3	H5	116.559
H1	O3	C6	119.158	O2	H1	O3	176.418
O3	C6	H7	111.379	O3	C6	H8	107.289
O3	C6	H9	111.557	H5	O3	C6	110.443
H7	C6	H8	108.711	H7	C6	H9	109.205
H8	C6	H9	108.606

All results from a given calculation for H₂OCH₃OH (water methanol dimer)

using model chemistry: HF/6-311+G(3df,2pd)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.305
2	O	-0.419
3	O	-0.596
4	H	0.122
5	H	0.120
6	C	0.417
7	H	0.013
8	H	0.020
9	H	0.017

	x	y	z	Total
	-2.881	0.990	-0.625	3.110
CHELPG
AIM
ESP

	x	y	z
x	4.270	0.126	-0.082
y	0.126	3.852	0.043
z	-0.082	0.043	3.622

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: HF/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for H₂OCH₃OH (water methanol dimer)